Computational Inorganic and Bioinorganic Chemistry (PDF)

Over the past several decades there have been major advances in our
ability to computationally evaluate the electronic structure of
inorganic molecules, particularly transition metal systems. This
advancement is due to the Moore's Law increase in computing
power as well as the impact of density functional theory (DFT) and
its implementation in commercial and freeware programs for quantum
chemical calculations. Improved pure and hybrid density functionals
are allowing DFT calculations with accuracy comparable to
high-level Hartree-Fock treatments, and the results of these
calculations can now be evaluated by experiment.

When calculations are correlated to, and supported by,
experimental data they can provide fundamental insight into
electronic structure and its contributions to physical properties
and chemical reactivity. This interplay continues to expand and
contributes to both improved value of experimental results and
improved accuracy of computational predictions.

The purpose of this EIC Book is to provide state-of-the-art
presentations of quantum mechanical and related methods and their
applications, written by many of the leaders in the field. Part 1
of this volume focuses on methods, their background and
implementation, and their use in describing bonding properties,
energies, transition states and spectroscopic features. Part 2
focuses on applications in bioinorganic chemistry and Part 3
discusses inorganic chemistry, where electronic structure
calculations have already had a major impact. This addition to the
EIC Book series is of significant value to both experimentalists
and theoreticians, and we anticipate that it will stimulate both
further development of the methodology and its applications in the
many interdisciplinary fields that comprise modern inorganic and
bioinorganic chemistry.

This volume is also available as part of Encyclopedia of
Inorganic Chemistry, 5 Volume Set.

This set combines all volumes published as EIC Books from 2007
to 2010, representing areas of key developments in the field of
inorganic chemistry published in the Encyclopedia of Inorganic
Chemistry. href="http://eu.wiley.com/WileyCDA/WileyTitle/productCd-1119994284.html">Find
out more.